############################################## # Avant-garde Materials Simulation # ############################################## data_ _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 22.274201754133053 _cell_length_b 10.306074139484675 _cell_length_c 9.241271472087314 _cell_angle_alpha 90.000000000000000 _cell_angle_beta 78.676786951917933 _cell_angle_gamma 90.000000000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C0_0 C -0.204544405820571 0.545721972597158 0.277643235960706 C1_0 C -0.204902224704045 0.678991856948605 0.247691799436031 C3_0 C -0.156584221412418 0.467359614628442 0.206529946117968 H0_0 H -0.241723223443977 0.504907976580820 0.358202191475569 C2_0 C -0.156863077534481 0.732264900196607 0.141154610757549 N0_0 N -0.251898247462714 0.758702822443883 0.330575321962386 C4_0 C -0.109091417433075 0.520398112099531 0.102131457733660 H1_0 H -0.156436743942411 0.364913834588823 0.232722486090528 C5_0 C -0.109805460674284 0.651981262238596 0.068050530622082 S0_0 S -0.154799855653014 0.900460335446209 0.096710746144302 C6_0 C -0.290621572723578 0.834268426627993 0.268794363047981 H4_0 H -0.260525950255380 0.745770019363798 0.442620819552771 H2_0 H -0.071590458574026 0.460438474060738 0.046424715294909 H3_0 H -0.073950714282506 0.692868062579696 -0.015350963058283 C7_0 C -0.089069077339904 0.957961434063963 0.166850880052536 C9_0 C -0.334465450332933 0.926164499008049 0.373485281842354 O0_0 O -0.290774749149191 0.829350965461411 0.133837504218619 C8_0 C -0.082402402082589 1.106536546708806 0.157541850233663 O1_0 O -0.054652791852924 0.886952241313645 0.217890670379552 C12_0 C -0.388141023960923 0.843076857917282 0.463210216527483 C18_0 C -0.301386237782879 0.996348191161455 0.485859391034574 C19_0 C -0.358991021826657 1.032156415534040 0.280463840424233 C10_0 C -0.019689686124162 1.148324549001036 0.186942041925502 C11_0 C -0.094761834311303 1.162007510289850 0.010492236106096 H5_0 H -0.118175195846381 1.142856790216806 0.248001492027823 C13_0 C -0.430779712459768 0.769846104051098 0.374771673197271 H12_0 H -0.415995990701649 0.909145518228208 0.542130691435324 H13_0 H -0.368149224903699 0.774484742271238 0.530201404854384 C21_0 C -0.251767714271069 1.093724000721088 0.414854583011617 H25_0 H -0.282245066003944 0.926078814939925 0.552981248100427 H26_0 H -0.336859824321857 1.049407223737038 0.562268776988452 C20_0 C -0.309261627782668 1.127876572394211 0.205421395333742 H27_0 H -0.394296206702325 1.086428081640572 0.355948605265963 H28_0 H -0.381335277378512 0.987423046053349 0.198077027866351 H6_0 H 0.017266881311063 1.112943924818086 0.100298618275873 H7_0 H -0.011446848525434 1.110940485258867 0.291790102607809 H8_0 H -0.016906013058303 1.253770464922320 0.190356662377859 H9_0 H -0.085833465170051 1.266156528391696 0.005748106072851 H10_0 H -0.142202663393245 1.148130236944444 -0.001360714056848 H11_0 H -0.064551693007319 1.117443065779774 -0.083861391566018 C14_0 C -0.492129641961121 0.844704351132759 0.386515940783144 C15_0 C -0.440500683472429 0.625896228190792 0.423270728387373 H14_0 H -0.408629754891525 0.768367564882831 0.257884935722551 C22_0 C -0.277161477146770 1.194255543477715 0.318856731139997 H31_0 H -0.213786998908718 1.040606453967431 0.347297570423704 H32_0 H -0.233139098480173 1.142189759546912 0.502014536532698 H29_0 H -0.329986341616987 1.201023112351312 0.144772556317027 H30_0 H -0.275465654116066 1.075850730370985 0.123858729477596 C16_0 C -0.540978430289763 0.779749669972853 0.314415269187928 H15_0 H -0.481941429583325 0.941157025204985 0.337998735735168 H16_0 H -0.511581285799283 0.862115016677604 0.503351123459943 C17_0 C -0.381633804966316 0.543620530203514 0.394364200365857 H17_0 H -0.473281057156681 0.581347070908166 0.364092697778572 H18_0 H -0.461857528114118 0.621178334849661 0.540725452173607 H33_0 H -0.240362749110322 1.257071776473506 0.261943320517658 H34_0 H -0.309947039395050 1.257895788946789 0.389966861428378 H19_0 H -0.578803278504262 0.846573649448347 0.310910572678764 H20_0 H -0.560264676260642 0.693383116618407 0.374772584341858 H21_0 H -0.522254831204709 0.750201458457691 0.200915025913417 H22_0 H -0.349130100533796 0.574423293910178 0.461763829406684 H23_0 H -0.358656873751705 0.550433692647444 0.278795293911138 H24_0 H -0.392111704263444 0.441192217129028 0.418916801611050 #END